LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5618363 3.5618363 3.5618363 Created orthogonal box = (0 0 0) to (35.618363 35.618363 35.618363) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.618363 35.618363 35.618363) create_atoms CPU = 0.001 seconds Initial system volume: 45187.8714023765 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_322509103239_004#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15607.967 -15607.967 -15759.499 -15759.499 293.15 293.15 45187.871 45187.871 3581.8102 3581.8102 1000 -15456.777 -15456.777 -15607.281 -15607.281 291.16083 291.16083 45536.333 45536.333 -105.58019 -105.58019 Loop time of 10.2212 on 1 procs for 1000 steps with 4000 atoms Performance: 8.453 ns/day, 2.839 hours/ns, 97.836 timesteps/s, 391.342 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.059 | 10.059 | 10.059 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029323 | 0.029323 | 0.029323 | 0.0 | 0.29 Output | 8.3738e-05 | 8.3738e-05 | 8.3738e-05 | 0.0 | 0.00 Modify | 0.12078 | 0.12078 | 0.12078 | 0.0 | 1.18 Other | | 0.01214 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 296.547106783476, Press = -17.5782737317084 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15456.777 -15456.777 -15607.281 -15607.281 291.16083 291.16083 45536.333 45536.333 -105.58019 -105.58019 2000 -15452.491 -15452.491 -15601.676 -15601.676 288.60802 288.60802 45573.454 45573.454 -1217.7684 -1217.7684 Loop time of 10.4233 on 1 procs for 1000 steps with 4000 atoms Performance: 8.289 ns/day, 2.895 hours/ns, 95.939 timesteps/s, 383.755 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.254 | 10.254 | 10.254 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029538 | 0.029538 | 0.029538 | 0.0 | 0.28 Output | 7.8638e-05 | 7.8638e-05 | 7.8638e-05 | 0.0 | 0.00 Modify | 0.12726 | 0.12726 | 0.12726 | 0.0 | 1.22 Other | | 0.01254 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891126 ave 891126 max 891126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891126 Ave neighs/atom = 222.7815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.471315546504, Press = -5.38449489502998 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15452.491 -15452.491 -15601.676 -15601.676 288.60802 288.60802 45573.454 45573.454 -1217.7684 -1217.7684 3000 -15455.445 -15455.445 -15605.599 -15605.599 290.4828 290.4828 45530.269 45530.269 373.07983 373.07983 Loop time of 10.4588 on 1 procs for 1000 steps with 4000 atoms Performance: 8.261 ns/day, 2.905 hours/ns, 95.613 timesteps/s, 382.453 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029988 | 0.029988 | 0.029988 | 0.0 | 0.29 Output | 6.9019e-05 | 6.9019e-05 | 6.9019e-05 | 0.0 | 0.00 Modify | 0.1269 | 0.1269 | 0.1269 | 0.0 | 1.21 Other | | 0.01238 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890418 ave 890418 max 890418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890418 Ave neighs/atom = 222.6045 Neighbor list builds = 0 Dangerous builds = 0 45539.6893030628 LAMMPS calculation completed